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Information card for entry 1548716
Preview
| Coordinates | 1548716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O |
|---|---|
| Calculated formula | C18 H18 O |
| SMILES | O=C1[C@H](CCC[C@H]1c1ccccc1)c1ccccc1 |
| Title of publication | A Synergistic Combinatorial and Chiroptical Study of Peptide Catalysts for Asymmetric Baeyer-Villiger Oxidation |
| Authors of publication | Michael W. Giuliano; Chung-Yon Lin; David K. Romney; Scott J. Miller; Eric V. Anslyn |
| Journal of publication | Advanced Synthesis & Catalysis |
| Year of publication | 2015 |
| Journal volume | 357 |
| Pages of publication | 2301 - 2309 |
| a | 18.2502 ± 0.0013 Å |
| b | 5.8703 ± 0.0001 Å |
| c | 25.807 ± 0.003 Å |
| α | 90° |
| β | 100.988 ± 0.008° |
| γ | 90° |
| Cell volume | 2714.1 ± 0.4 Å3 |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.1721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548716.cif |
| 205360 | 2018-01-18 | cif/ Updating files of 1548716 Original log message: Some atomic coordinates corrected |
1548716.cif |
| 205359 | 2018-01-18 | cif/ Adding structures of 1548716 via cif-deposit CGI script. |
1548716.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.